1-[(E)-but-2-enoyl]-1,4-diazepan-5-one

C9H14N2O2 — CID 63004581

IUPAC1-[(E)-but-2-enoyl]-1,4-diazepan-5-one
SMILESC/C=C/C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C9H14N2O2/c1-2-3-9(13)11-6-4-8(12)10-5-7-11/h2-3H,4-7H2,1H3,(H,10,12)/b3-2+
InChIKeySVIADQGPYFMJBP-NSCUHMNNSA-N
MW182.22 g/mol
LogP-0.09
Rot. Bonds1

About 1-[(E)-but-2-enoyl]-1,4-diazepan-5-one

1-[(E)-but-2-enoyl]-1,4-diazepan-5-one (PubChem CID 63004581) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-[(E)-but-2-enoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(E)-but-2-enoyl]-1,4-diazepan-5-one
PubChem CID63004581
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-[(E)-but-2-enoyl]-1,4-diazepan-5-one
SMILESC/C=C/C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C9H14N2O2/c1-2-3-9(13)11-6-4-8(12)10-5-7-11/h2-3H,4-7H2,1H3,(H,10,12)/b3-2+
InChIKeySVIADQGPYFMJBP-NSCUHMNNSA-N
XLogP-0.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(E)-but-2-enoyl]-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-but-2-enoylpiperazin-2-one
CID 76872122
1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one
CID 55152085
1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one
CID 55026077
4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile
CID 76931950
1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 63002706
1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one
CID 78919914
1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one
CID 76931953
5-oxo-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 60968905
1-(azonan-1-yl)but-2-en-1-one
CID 174056806
1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 62317121
1-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-5-one
CID 116677785
1-(4-aminobenzoyl)-1,4-diazepan-5-one
CID 63003560

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(E)-but-2-enoyl]-1,4-diazepan-5-one (CID 63004581) is 1-[(E)-but-2-enoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(E)-but-2-enoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(E)-but-2-enoyl]-1,4-diazepan-5-one is C/C=C/C(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-[(E)-but-2-enoyl]-1,4-diazepan-5-one?
The InChIKey is SVIADQGPYFMJBP-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-3-9(13)11-6-4-8(12)10-5-7-11/h2-3H,4-7H2,1H3,(H,10,12)/b3-2+.
What are the key properties of 1-[(E)-but-2-enoyl]-1,4-diazepan-5-one?
1-[(E)-but-2-enoyl]-1,4-diazepan-5-one has a molecular weight of 182.22 g/mol, XLogP of -0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63004581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).